N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide

C19H15ClFN3O4S — CID 171358713

IUPACN-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2CNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C19H15ClFN3O4S/c20-17-10-14(8-9-18(17)21)22-12-13-4-1-2-7-19(13)23-29(27,28)16-6-3-5-15(11-16)24(25)26/h1-11,22-23H,12H2
InChIKeyWBDLDAFKPLRCHN-UHFFFAOYSA-N
MW435.86 g/mol
LogP4.80
Rot. Bonds7

About N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide

N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide (PubChem CID 171358713) has the molecular formula C19H15ClFN3O4S and a molecular weight of 435.86 g/mol. Its IUPAC name is N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide
PubChem CID171358713
Molecular FormulaC19H15ClFN3O4S
Molecular Weight435.86 g/mol
Exact Mass435.05
IUPAC NameN-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2CNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C19H15ClFN3O4S/c20-17-10-14(8-9-18(17)21)22-12-13-4-1-2-7-19(13)23-29(27,28)16-6-3-5-15(11-16)24(25)26/h1-11,22-23H,12H2
InChIKeyWBDLDAFKPLRCHN-UHFFFAOYSA-N
XLogP4.80
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide (CID 171358713) is N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2CNc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is WBDLDAFKPLRCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4S/c20-17-10-14(8-9-18(17)21)22-12-13-4-1-2-7-19(13)23-29(27,28)16-6-3-5-15(11-16)24(25)26/h1-11,22-23H,12H2.
What are the key properties of N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide?
N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 435.86 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-4-fluoroanilino)methyl]phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 171358713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).